methyl 3-(2-imidazol-1-ylethylsulfanyl)butanoate

C10H16N2O2S — CID 66114397

IUPACmethyl 3-(2-imidazol-1-ylethylsulfanyl)butanoate
SMILESCOC(=O)CC(C)SCCn1ccnc1
InChIInChI=1S/C10H16N2O2S/c1-9(7-10(13)14-2)15-6-5-12-4-3-11-8-12/h3-4,8-9H,5-7H2,1-2H3
InChIKeyGRXVXADDUGUKTI-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.57
Rot. Bonds6

About methyl 3-(2-imidazol-1-ylethylsulfanyl)butanoate

methyl 3-(2-imidazol-1-ylethylsulfanyl)butanoate (PubChem CID 66114397) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is methyl 3-(2-imidazol-1-ylethylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(2-imidazol-1-ylethylsulfanyl)butanoate
PubChem CID66114397
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Namemethyl 3-(2-imidazol-1-ylethylsulfanyl)butanoate
SMILESCOC(=O)CC(C)SCCn1ccnc1
InChIInChI=1S/C10H16N2O2S/c1-9(7-10(13)14-2)15-6-5-12-4-3-11-8-12/h3-4,8-9H,5-7H2,1-2H3
InChIKeyGRXVXADDUGUKTI-UHFFFAOYSA-N
XLogP1.57
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid
CID 66137826
2-bromo-N-(2-imidazol-1-ylethyl)propanamide
CID 82108600
methyl 2-amino-4-imidazol-1-ylbutanoate
CID 63041628
3-imidazol-1-ylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 154762650
4-amino-N-(2-imidazol-1-ylethyl)-3-methoxybutanamide
CID 103155624
N-(5-imidazol-1-ylpentyl)-3-methylbutanamide
CID 110442138
methyl 3-nonylsulfanylbutanoate
CID 66115524
methyl 2-[1-(3-imidazol-1-ylpropylsulfanylmethyl)cyclopropyl]acetate
CID 107776266
methyl 4-(1-imidazol-1-ylpropan-2-ylamino)butanoate
CID 61479528
propan-2-yl N-(2-imidazol-1-ylethyl)carbamate
CID 116654702
2-bromo-N-(4-imidazol-1-ylbutyl)propanamide
CID 107905070
2-bromo-N-(2-imidazol-1-ylethyl)-3-methylbutanamide
CID 61325327

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-imidazol-1-ylethylsulfanyl)butanoate?
The IUPAC name of methyl 3-(2-imidazol-1-ylethylsulfanyl)butanoate (CID 66114397) is methyl 3-(2-imidazol-1-ylethylsulfanyl)butanoate.
What is the SMILES notation for methyl 3-(2-imidazol-1-ylethylsulfanyl)butanoate?
The canonical SMILES for methyl 3-(2-imidazol-1-ylethylsulfanyl)butanoate is COC(=O)CC(C)SCCn1ccnc1.
What is the InChIKey of methyl 3-(2-imidazol-1-ylethylsulfanyl)butanoate?
The InChIKey is GRXVXADDUGUKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-9(7-10(13)14-2)15-6-5-12-4-3-11-8-12/h3-4,8-9H,5-7H2,1-2H3.
What are the key properties of methyl 3-(2-imidazol-1-ylethylsulfanyl)butanoate?
methyl 3-(2-imidazol-1-ylethylsulfanyl)butanoate has a molecular weight of 228.32 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-imidazol-1-ylethylsulfanyl)butanoate is sourced from PubChem (CID 66114397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).